LAMMPS (2 Apr 2025 - Development - )
Reading data file ...
  orthogonal box = (0 0 0) to (28.92 28.92 28.92)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  2047 atoms
  reading velocities ...
  2047 velocities
  read_data CPU = 0.009 seconds
12 atoms in group vacancy
42 atoms in group transition
1993 atoms in group bulk
Setting atom values ...
  12 settings made for apip/lambda
Setting atom values ...
  42 settings made for apip/lambda
Setting atom values ...
  1993 settings made for apip/lambda
ACE version: 2023.11.25
Recursive evaluator is used by ACE
Loading ../../../potentials/Cu-PBE-core-rep.ace
Total number of basis functions
	Cu: 16 (r=1) 726 (r>1)
Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
atomic load lambda:
	fast potential: extract eam/apip:time_per_atom
	precise potential: extract pace/apip:time_per_atom
	lambda_input: const 0.5
	lambda: const 0
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.4
  ghost atom cutoff = 9.4
  binsize = 4.7, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/fs/apip, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair pace/apip, perpetual
      attributes: full, newton on, cut 9.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes
   Step         TotEng     c_lambda_types[1] c_lambda_types[2] c_lambda_types[3]
         0  -7408.6798      1993           42             12           
         1  -7408.6798      1993           42             12           
         2  -7408.6798      1993           42             12           
         3  -7408.6798      1993           42             12           
         4  -7408.6798      1993           42             12           
         5  -7408.6798      1993           42             12           
         6  -7408.6799      1993           42             12           
         7  -7408.6799      1993           42             12           
         8  -7408.6799      1993           42             12           
         9  -7408.6799      1993           42             12           
        10  -7408.6799      1993           42             12           
        11  -7408.68        1993           42             12           
        12  -7408.68        1993           42             12           
        13  -7408.68        1993           42             12           
        14  -7408.68        1993           42             12           
        15  -7408.68        1993           42             12           
        16  -7408.68        1993           42             12           
        17  -7408.6801      1993           42             12           
        18  -7408.6801      1993           42             12           
        19  -7408.6801      1993           42             12           
        20  -7408.6801      1993           42             12           
        21  -7408.6801      1993           42             12           
        22  -7408.6801      1993           42             12           
        23  -7408.6801      1993           42             12           
        24  -7408.6801      1993           42             12           
        25  -7408.6801      1993           42             12           
        26  -7408.6801      1993           42             12           
        27  -7408.6801      1993           42             12           
        28  -7408.6801      1993           42             12           
        29  -7408.6801      1993           42             12           
        30  -7408.6801      1993           42             12           
        31  -7408.6801      1993           42             12           
        32  -7408.68        1993           42             12           
        33  -7408.68        1993           42             12           
        34  -7408.68        1993           42             12           
        35  -7408.68        1993           42             12           
        36  -7408.68        1993           42             12           
        37  -7408.68        1993           42             12           
        38  -7408.68        1993           42             12           
        39  -7408.68        1993           42             12           
        40  -7408.6801      1993           42             12           
        41  -7408.6801      1993           42             12           
        42  -7408.6801      1993           42             12           
        43  -7408.6801      1993           42             12           
        44  -7408.6801      1993           42             12           
        45  -7408.6801      1993           42             12           
        46  -7408.6801      1993           42             12           
        47  -7408.6801      1993           42             12           
        48  -7408.6801      1993           42             12           
        49  -7408.6802      1993           42             12           
        50  -7408.6802      1993           42             12           
        51  -7408.6802      1993           42             12           
        52  -7408.6802      1993           42             12           
        53  -7408.6802      1993           42             12           
        54  -7408.6802      1993           42             12           
        55  -7408.6802      1993           42             12           
        56  -7408.6802      1993           42             12           
        57  -7408.6802      1993           42             12           
        58  -7408.6802      1993           42             12           
        59  -7408.6801      1993           42             12           
        60  -7408.6801      1993           42             12           
        61  -7408.6801      1993           42             12           
        62  -7408.6801      1993           42             12           
        63  -7408.6801      1993           42             12           
        64  -7408.68        1993           42             12           
        65  -7408.68        1993           42             12           
        66  -7408.68        1993           42             12           
        67  -7408.68        1993           42             12           
        68  -7408.68        1993           42             12           
        69  -7408.6799      1993           42             12           
        70  -7408.6799      1993           42             12           
        71  -7408.6799      1993           42             12           
        72  -7408.6799      1993           42             12           
        73  -7408.6799      1993           42             12           
        74  -7408.6799      1993           42             12           
        75  -7408.6798      1993           42             12           
        76  -7408.6798      1993           42             12           
        77  -7408.6798      1993           42             12           
        78  -7408.6798      1993           42             12           
        79  -7408.6798      1993           42             12           
        80  -7408.6798      1993           42             12           
        81  -7408.6799      1993           42             12           
        82  -7408.6799      1993           42             12           
        83  -7408.6799      1993           42             12           
        84  -7408.6799      1993           42             12           
        85  -7408.6799      1993           42             12           
        86  -7408.6799      1993           42             12           
        87  -7408.6799      1993           42             12           
        88  -7408.68        1993           42             12           
        89  -7408.68        1993           42             12           
        90  -7408.68        1993           42             12           
        91  -7408.68        1993           42             12           
        92  -7408.68        1993           42             12           
        93  -7408.68        1993           42             12           
        94  -7408.68        1993           42             12           
        95  -7408.68        1993           42             12           
        96  -7408.68        1993           42             12           
        97  -7408.6801      1993           42             12           
        98  -7408.6801      1993           42             12           
        99  -7408.6801      1993           42             12           
       100  -7408.6801      1993           42             12           
Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms

Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 katom-step/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6272     | 1.6272     | 1.6272     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012716   | 0.012716   | 0.012716   |   0.0 |  0.77
Output  | 0.0078409  | 0.0078409  | 0.0078409  |   0.0 |  0.47
Modify  | 0.0013654  | 0.0013654  | 0.0013654  |   0.0 |  0.08
Other   |            | 0.001839   |            |       |  0.11

Nlocal:           2047 ave        2047 max        2047 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7790 ave        7790 max        7790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       648022 ave      648022 max      648022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 648022
Ave neighs/atom = 316.57157
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
